2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid

C20H20N2O3S — CID 119245539

IUPAC2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESO=C(CCc1cscn1)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O3S/c23-19(9-8-17-12-26-13-22-17)21-11-16(20(24)25)10-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,12-13,16H,8-11H2,(H,21,23)(H,24,25)
InChIKeyFOSTUVXNZQOXQL-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.29
Rot. Bonds8

About 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid

2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (PubChem CID 119245539) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
PubChem CID119245539
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESO=C(CCc1cscn1)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C20H20N2O3S/c23-19(9-8-17-12-26-13-22-17)21-11-16(20(24)25)10-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,12-13,16H,8-11H2,(H,21,23)(H,24,25)
InChIKeyFOSTUVXNZQOXQL-UHFFFAOYSA-N
XLogP3.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
CID 119252885
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
N-[(2-methylphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
CID 110679397
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245533
2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 166228711
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[[(1,4-dimethylpyrazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167979022
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
3-(1H-indol-3-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 49346210
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245551

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (CID 119245539) is 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is O=C(CCc1cscn1)NCC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is FOSTUVXNZQOXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-19(9-8-17-12-26-13-22-17)21-11-16(20(24)25)10-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,12-13,16H,8-11H2,(H,21,23)(H,24,25).
What are the key properties of 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119245539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).